ChemSpider 2D Image | 1-Butoxy-4-ethynylbenzene | C12H14O

1-Butoxy-4-ethynylbenzene

  • Molecular FormulaC12H14O
  • Average mass174.239 Da
  • Monoisotopic mass174.104462 Da
  • ChemSpider ID2055492

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Butoxy-4-eth-1-ynylbenzene
1-Butoxy-4-ethinylbenzol [German] [ACD/IUPAC Name]
1-Butoxy-4-ethynylbenzene [ACD/IUPAC Name]
1-Butoxy-4-éthynylbenzène [French] [ACD/IUPAC Name]
79887-15-3 [RN]
Benzene, 1-butoxy-4-ethynyl- [ACD/Index Name]
Butyl 4-ethynylphenyl ether
[79887-15-3] [RN]
1-butoxy-4-ethynyl-benzene
1-BUTOXY-4-ETHYNYLBENZENE|1-BUTOXY-4-ETHYNYLBENZENE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02555799 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 252.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 100.5±18.3 °C
Index of Refraction: 1.514
Molar Refractivity: 54.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.13
ACD/KOC (pH 5.5): 1980.31
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.13
ACD/KOC (pH 7.4): 1980.31
Polar Surface Area: 9 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 36.8±5.0 dyne/cm
Molar Volume: 179.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0132  (Modified Grain method)
    Subcooled liquid VP: 0.0211 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.47
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8452 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.320E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -2.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9049
   Biowin2 (Non-Linear Model)     :   0.9903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9425  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5705
   Biowin6 (MITI Non-Linear Model):   0.6472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3130
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.81 Pa (0.0211 mm Hg)
  Log Koa (Koawin est  ): 5.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-006 
       Octanol/air (Koa) model:  2.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.85E-005 
       Mackay model           :  8.53E-005 
       Octanol/air (Koa) model:  1.89E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5939 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.195 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2312
      Log Koc:  3.364 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.237 (BCF = 172.5)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.000164 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.059  hours
    Half-Life from Model Lake :      176.8  hours   (7.366 days)

 Removal In Wastewater Treatment:
    Total removal:              27.36  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.27  percent
    Total to Air:                5.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            8.3          1000       
   Water     19.5            360          1000       
   Soil      77.9            720          1000       
   Sediment  1.65            3.24e+003    0          
     Persistence Time: 438 hr

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